Author Topic: How to extract and feed the real space TB Hamiltonian in ATK-SE calculation  (Read 85 times)

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Offline whumaple

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Dear  Quantumwise experts:

I want to extract the real space Hamiltonian and Overlap matrices when performing ATK-SE calculation.

I tried to use the build-in fuction named calculateHamiltonianAndOverlap() but could only get the fourier transformed Hamiltonian,i.e,H(k) at a certain k point. What I want are the H(R) matrices , where R is relative to the central cell.

As I konw, the real space Hamiltonian matrices are parametrized by selecting the built-in parameter sets in GUI. But I want to konw the concrete values in these matrices so I can be aware of the on-site energy and off-site hopping between the orbits of the system being computed.

Also, I want to konw if I can feed the real space Tight-Binding Hamiltonian constructed by myself to ATK and use them for the following calculation. Any documentations or scripts?

Best wishes
   

Offline whumaple

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Can anybody help?